CID 3007332

Chembl3249827

Structural Information

Molecular Formula
C33H52O6
SMILES
CCC(=O)C(CCCCCCOC1=CC(=C(C=C1)OCCCCCCC(C(=O)CC)C(=O)CC)C)C(=O)CC
InChI
InChI=1S/C33H52O6/c1-6-29(34)27(30(35)7-2)18-14-10-12-16-22-38-26-20-21-33(25(5)24-26)39-23-17-13-11-15-19-28(31(36)8-3)32(37)9-4/h20-21,24,27-28H,6-19,22-23H2,1-5H3
InChIKey
OUVYEIREXUBORS-UHFFFAOYSA-N
Compound name
4-[6-[3-methyl-4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

544.3764 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.383676 225.6
[M+Na]+ 567.365618 236.2
[M-H]- 543.369124 221.8
[M+NH4]+ 562.410223 237.1
[M+K]+ 583.339558 234.2
[M+H-H2O]+ 527.373660 233.6
[M+HCOO]- 589.374601 231.0
[M+CH3COO]- 603.390251 257.7
[M+Na-2H]- 565.351066 216.5
[M]+ 544.37585142 227.6
[M]- 544.37694858 227.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe